methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

C26H24F3N3O5S — CID 67960552

IUPACmethyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc3ccccn3c2C(C)C)cc1
InChIInChI=1S/C26H24F3N3O5S/c1-17(2)23-24(30-22-6-4-5-15-31(22)23)32(16-18-7-11-20(12-8-18)37-26(27,28)29)38(34,35)21-13-9-19(10-14-21)25(33)36-3/h4-15,17H,16H2,1-3H3
InChIKeyQUDWZOCWPMOJDB-UHFFFAOYSA-N
MW547.56 g/mol
LogP5.54
Rot. Bonds8

About methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate

methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 67960552) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
PubChem CID67960552
Molecular FormulaC26H24F3N3O5S
Molecular Weight547.56 g/mol
Exact Mass547.14
IUPAC Namemethyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc3ccccn3c2C(C)C)cc1
InChIInChI=1S/C26H24F3N3O5S/c1-17(2)23-24(30-22-6-4-5-15-31(22)23)32(16-18-7-11-20(12-8-18)37-26(27,28)29)38(34,35)21-13-9-19(10-14-21)25(33)36-3/h4-15,17H,16H2,1-3H3
InChIKeyQUDWZOCWPMOJDB-UHFFFAOYSA-N
XLogP5.54
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate (CID 67960552) is methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc3ccccn3c2C(C)C)cc1.
What is the InChIKey of methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is QUDWZOCWPMOJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c1-17(2)23-24(30-22-6-4-5-15-31(22)23)32(16-18-7-11-20(12-8-18)37-26(27,28)29)38(34,35)21-13-9-19(10-14-21)25(33)36-3/h4-15,17H,16H2,1-3H3.
What are the key properties of methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate?
methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 547.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-propan-2-ylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 67960552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).